(2S)-2-[6-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)hexanamido]-2-phenylacetic acid

• ChemBase ID: 209360
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCCCC(=O)N[C@H](C(=O)O)c1ccccc1
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C(=O)O)CCCCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C22H23N3O5/c26-18(24-19(21(28)29)15-9-3-1-4-10-15)13-5-2-8-14-25-20(27)16-11-6-7-12-17(16)23-22(25)30/h1,3-4,6-7,9-12,19H,2,5,8,13-14H2,(H,23,30)(H,24,26)(H,28,29)/t19-/m0/s1
• InChIKey: UJBMHCCYDWVSNI-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[6-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)hexanamido]-2-phenylacetic acid
• IUPAC Traditional name: (S)-[6-(2,4-dioxo-1H-quinazolin-3-yl)hexanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164265270
• PubChem CID: 1786347

CALCULATED PROPERTIES

• Acid pKa: 3.973835
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8099403
• LogD (pH = 7.4): 0.17063725
• Log P: 3.3445644
• Molar Refractivity: 110.5752 cm^3
• Polarizability: 41.56335 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds